LIMO: Latent Inceptionism for Targeted Molecule Generation

1 code implementation • 17 Jun 2022 • Peter Eckmann, Kunyang Sun, Bo Zhao, Mudong Feng, Michael K. Gilson, Rose Yu

We corroborate these docking-based results with more accurate molecular dynamics-based calculations of absolute binding free energy and show that one of our generated drug-like compounds has a predicted $K_D$ (a measure of binding affinity) of $6 \cdot 10^{-14}$ M against the human estrogen receptor, well beyond the affinities of typical early-stage drug candidates and most FDA-approved drugs to their respective targets.

Drug Discovery Gaussian Processes +1